B7W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
CAU | CAT | sing | 1.38Å | 1.39Å | Aromatic |
CAE | CAD | sing | 1.39Å | 1.40Å | Aromatic |
CAG | CAB | doub | 1.39Å | 1.39Å | Aromatic |
CAV | CAQ | sing | 1.40Å | 1.40Å | Aromatic |
CAT | NAS | doub | 1.32Å | 1.41Å | Aromatic |
CAD | CAH | sing | 1.48Å | 1.41Å | |
CAD | CAC | doub | 1.39Å | 1.40Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.40Å | Aromatic |
CAB | NAA | sing | 1.40Å | 1.33Å | |
CAQ | CAN | sing | 1.48Å | 1.35Å | |
CAQ | CAR | doub | 1.39Å | 1.40Å | Aromatic |
CAP | CAH | doub | 1.39Å | 1.40Å | Aromatic |
CAP | CAO | sing | 1.39Å | 1.35Å | Aromatic |
NAS | CAR | sing | 1.32Å | 1.41Å | Aromatic |
CAH | CAI | sing | 1.40Å | 1.39Å | Aromatic |
CAO | CAN | sing | 1.47Å | 1.34Å | Aromatic |
CAO | CAK | doub | 1.41Å | 1.35Å | Aromatic |
CAN | CAM | doub | 1.35Å | 1.33Å | Aromatic |
CAI | NAJ | doub | 1.31Å | 1.40Å | Aromatic |
CAM | NAL | sing | 1.37Å | 1.33Å | Aromatic |
CAK | NAJ | sing | 1.33Å | 1.34Å | Aromatic |
CAK | NAL | sing | 1.38Å | 1.33Å | Aromatic |
CAC | H1 | sing | 1.08Å | 1.08Å | |
NAA | H2 | sing | 0.97Å | 1.00Å | |
NAA | H3 | sing | 0.97Å | 1.00Å | |
CAG | H4 | sing | 1.08Å | 1.08Å | |
CAF | H5 | sing | 1.08Å | 1.08Å | |
CAE | H6 | sing | 1.08Å | 1.08Å | |
CAP | H7 | sing | 1.08Å | 1.08Å | |
CAI | H8 | sing | 1.08Å | 1.08Å | |
NAL | H9 | sing | 0.97Å | 1.00Å | |
CAM | H10 | sing | 1.08Å | 1.08Å | |
CAV | H11 | sing | 1.08Å | 1.08Å | |
CAU | H12 | sing | 1.08Å | 1.08Å | |
CAT | H13 | sing | 1.08Å | 1.08Å | |
CAR | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAE | CAF | CAG | 120.5° | 120.2° |
CAF | CAE | CAD | 120.6° | 120.0° |
CAE | CAF | H5 | 119.8° | 119.9° |
CAF | CAE | H6 | 119.7° | 120.0° |
CAF | CAG | CAB | 119.7° | 120.2° |
CAF | CAG | H4 | 120.2° | 119.9° |
CAG | CAF | H5 | 119.8° | 119.9° |
CAV | CAU | CAT | 119.9° | 119.3° |
CAU | CAV | CAQ | 121.7° | 118.2° |
CAU | CAV | H11 | 119.1° | 120.9° |
CAV | CAU | H12 | 120.1° | 120.3° |
CAU | CAT | NAS | 119.6° | 121.0° |
CAT | CAU | H12 | 120.1° | 120.3° |
CAU | CAT | H13 | 120.2° | 119.5° |
CAE | CAD | CAH | 120.2° | 120.1° |
CAE | CAD | CAC | 118.5° | 119.8° |
CAD | CAE | H6 | 119.7° | 120.0° |
CAG | CAB | CAC | 120.0° | 120.0° |
CAG | CAB | NAA | 119.7° | 120.0° |
CAB | CAG | H4 | 120.2° | 119.9° |
CAV | CAQ | CAN | 120.3° | 120.5° |
CAV | CAQ | CAR | 118.4° | 119.0° |
CAQ | CAV | H11 | 119.2° | 120.9° |
CAT | NAS | CAR | 120.2° | 121.9° |
NAS | CAT | H13 | 120.2° | 119.5° |
CAH | CAD | CAC | 121.3° | 120.1° |
CAD | CAH | CAP | 122.8° | 120.5° |
CAD | CAH | CAI | 119.8° | 120.4° |
CAD | CAC | CAB | 120.8° | 119.8° |
CAD | CAC | H1 | 119.6° | 120.1° |
CAC | CAB | NAA | 120.3° | 120.0° |
CAB | CAC | H1 | 119.6° | 120.1° |
CAB | NAA | H2 | 109.5° | 120.0° |
CAB | NAA | H3 | 109.5° | 120.0° |
CAN | CAQ | CAR | 121.3° | 120.6° |
CAQ | CAN | CAO | 128.1° | 126.7° |
CAQ | CAN | CAM | 122.8° | 126.8° |
CAQ | CAR | NAS | 120.2° | 120.6° |
CAQ | CAR | H14 | 119.9° | 119.7° |
CAH | CAP | CAO | 121.4° | 118.0° |
CAP | CAH | CAI | 117.4° | 119.1° |
CAH | CAP | H7 | 119.3° | 121.0° |
CAP | CAO | CAN | 133.5° | 134.1° |
CAP | CAO | CAK | 120.4° | 119.7° |
CAO | CAP | H7 | 119.3° | 121.0° |
NAS | CAR | H14 | 119.9° | 119.7° |
CAH | CAI | NAJ | 119.3° | 121.4° |
CAH | CAI | H8 | 120.4° | 119.3° |
CAN | CAO | CAK | 106.1° | 106.2° |
CAO | CAN | CAM | 109.1° | 106.5° |
CAO | CAK | NAJ | 121.0° | 120.0° |
CAO | CAK | NAL | 108.9° | 107.1° |
CAN | CAM | NAL | 107.7° | 109.8° |
CAN | CAM | H10 | 126.1° | 125.1° |
CAI | NAJ | CAK | 120.5° | 121.9° |
NAJ | CAI | H8 | 120.4° | 119.3° |
CAM | NAL | CAK | 108.2° | 110.3° |
CAM | NAL | H9 | 125.9° | 124.9° |
NAL | CAM | H10 | 126.1° | 125.1° |
NAJ | CAK | NAL | 130.1° | 132.9° |
CAK | NAL | H9 | 125.9° | 124.8° |
H2 | NAA | H3 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | CAF | CAG | H5 | 180.0° | 179.6° |
CAF | CAE | CAD | H6 | 180.0° | 179.7° |
CAE | CAF | CAG | CAB | 0.2° | 0.0° |
CAF | CAE | CAD | CAH | 179.6° | 179.9° |
CAF | CAE | CAD | CAC | 0.6° | 0.5° |
CAE | CAF | CAG | H4 | 179.8° | 179.9° |
CAG | CAF | CAE | CAD | 0.6° | 0.3° |
CAF | CAG | CAB | H4 | 180.0° | 179.9° |
CAF | CAG | CAB | CAC | 0.1° | 0.0° |
CAF | CAG | CAB | NAA | 179.8° | 180.0° |
CAG | CAF | CAE | H6 | 179.4° | 180.0° |
CAV | CAU | CAT | H12 | 180.0° | 180.0° |
CAU | CAV | CAQ | H11 | 180.0° | 180.0° |
CAV | CAU | CAT | NAS | 0.2° | 0.0° |
CAU | CAV | CAQ | CAN | 179.2° | 180.0° |
CAU | CAV | CAQ | CAR | 1.9° | 0.2° |
CAV | CAU | CAT | H13 | 179.8° | 180.0° |
CAT | CAU | CAV | CAQ | 1.3° | 0.0° |
CAU | CAT | NAS | H13 | 180.0° | 180.0° |
CAU | CAT | NAS | CAR | 0.2° | 0.2° |
CAT | CAU | CAV | H11 | 178.7° | 180.0° |
CAE | CAD | CAH | CAC | 179.0° | 179.5° |
CAE | CAD | CAC | CAB | 0.3° | 0.5° |
CAE | CAD | CAH | CAP | 42.1° | 0.3° |
CAE | CAD | CAH | CAI | 136.6° | 180.0° |
CAE | CAD | CAC | H1 | 179.6° | 179.8° |
CAD | CAE | CAF | H5 | 179.5° | 180.0° |
CAG | CAB | CAC | CAD | 0.0° | 0.2° |
CAG | CAB | CAC | NAA | 179.7° | 179.9° |
CAG | CAB | CAC | H1 | 180.0° | 179.9° |
CAG | CAB | NAA | H2 | 180.0° | 179.9° |
CAG | CAB | NAA | H3 | 60.0° | 0.1° |
CAB | CAG | CAF | H5 | 179.8° | 179.7° |
CAV | CAQ | CAN | CAR | 177.2° | 179.8° |
CAV | CAQ | CAR | NAS | 1.5° | 0.4° |
CAV | CAQ | CAN | CAO | 48.0° | 130.3° |
CAV | CAQ | CAN | CAM | 130.0° | 49.8° |
CAQ | CAV | CAU | H12 | 178.8° | 180.0° |
CAV | CAQ | CAR | H14 | 178.5° | 179.7° |
CAT | NAS | CAR | CAQ | 0.5° | 0.4° |
NAS | CAT | CAU | H12 | 179.8° | 180.0° |
CAT | NAS | CAR | H14 | 179.5° | 179.7° |
CAH | CAD | CAC | CAB | 179.3° | 180.0° |
CAD | CAH | CAP | CAI | 178.8° | 179.7° |
CAD | CAH | CAP | CAO | 179.7° | 180.0° |
CAD | CAH | CAI | NAJ | 179.6° | 180.0° |
CAH | CAD | CAC | H1 | 0.7° | 0.3° |
CAH | CAD | CAE | H6 | 0.4° | 0.3° |
CAD | CAH | CAP | H7 | 0.4° | 0.1° |
CAD | CAH | CAI | H8 | 0.4° | 0.0° |
CAD | CAC | CAB | H1 | 180.0° | 179.7° |
CAD | CAC | CAB | NAA | 179.7° | 179.7° |
CAC | CAD | CAH | CAP | 138.9° | 179.8° |
CAC | CAD | CAH | CAI | 42.3° | 0.5° |
CAC | CAD | CAE | H6 | 179.4° | 179.8° |
CAC | CAB | NAA | H2 | 0.3° | 0.0° |
CAC | CAB | NAA | H3 | 120.3° | 180.0° |
CAC | CAB | CAG | H4 | 179.9° | 180.0° |
NAA | CAB | CAC | H1 | 0.3° | 0.0° |
CAB | NAA | H2 | H3 | 120.0° | 180.0° |
NAA | CAB | CAG | H4 | 0.2° | 0.1° |
CAQ | CAN | CAO | CAP | 1.2° | 0.0° |
CAN | CAQ | CAR | NAS | 178.7° | 179.8° |
CAQ | CAN | CAO | CAM | 178.2° | 179.9° |
CAQ | CAN | CAO | CAK | 178.4° | 180.0° |
CAQ | CAN | CAM | NAL | 178.7° | 180.0° |
CAQ | CAN | CAM | H10 | 1.3° | 0.1° |
CAN | CAQ | CAV | H11 | 0.8° | 0.0° |
CAN | CAQ | CAR | H14 | 1.3° | 0.1° |
CAQ | CAR | NAS | H14 | 180.0° | 179.9° |
CAR | CAQ | CAN | CAO | 134.8° | 50.0° |
CAR | CAQ | CAN | CAM | 47.2° | 130.0° |
CAR | CAQ | CAV | H11 | 178.1° | 179.8° |
CAH | CAP | CAO | H7 | 180.0° | 179.9° |
CAH | CAP | CAO | CAN | 179.9° | 180.0° |
CAH | CAP | CAO | CAK | 0.5° | 0.0° |
CAP | CAH | CAI | NAJ | 0.8° | 0.3° |
CAP | CAH | CAI | H8 | 179.3° | 179.7° |
CAO | CAP | CAH | CAI | 0.9° | 0.3° |
CAP | CAO | CAN | CAK | 179.6° | 180.0° |
CAP | CAO | CAN | CAM | 179.4° | 180.0° |
CAP | CAO | CAK | NAJ | 0.1° | 0.3° |
CAP | CAO | CAK | NAL | 179.7° | 180.0° |
CAR | NAS | CAT | H13 | 179.8° | 179.8° |
CAH | CAI | NAJ | H8 | 180.0° | 180.0° |
CAH | CAI | NAJ | CAK | 0.3° | 0.0° |
CAI | CAH | CAP | H7 | 179.1° | 179.8° |
CAO | CAN | CAM | NAL | 0.4° | 0.0° |
CAN | CAO | CAK | NAJ | 179.8° | 179.7° |
CAN | CAO | CAK | NAL | 0.0° | 0.0° |
CAN | CAO | CAP | H7 | 0.1° | 0.1° |
CAO | CAN | CAM | H10 | 179.6° | 180.0° |
CAK | CAO | CAN | CAM | 0.2° | 0.0° |
CAO | CAK | NAJ | CAI | 0.0° | 0.3° |
CAO | CAK | NAL | CAM | 0.3° | 0.0° |
CAO | CAK | NAJ | NAL | 179.7° | 179.6° |
CAK | CAO | CAP | H7 | 179.5° | 180.0° |
CAO | CAK | NAL | H9 | 179.7° | 180.0° |
CAN | CAM | NAL | H10 | 180.0° | 180.0° |
CAN | CAM | NAL | CAK | 0.4° | 0.0° |
CAN | CAM | NAL | H9 | 179.6° | 180.0° |
CAI | NAJ | CAK | NAL | 179.7° | 179.9° |
CAM | NAL | CAK | NAJ | 179.5° | 179.7° |
CAM | NAL | CAK | H9 | 180.0° | 180.0° |
CAK | NAJ | CAI | H8 | 179.7° | 180.0° |
NAJ | CAK | NAL | H9 | 0.5° | 0.4° |
CAK | NAL | CAM | H10 | 179.6° | 180.0° |
H4 | CAG | CAF | H5 | 0.2° | 0.3° |
H5 | CAF | CAE | H6 | 0.6° | 0.4° |
H9 | NAL | CAM | H10 | 0.4° | 0.0° |
H11 | CAV | CAU | H12 | 1.2° | 0.0° |
H12 | CAU | CAT | H13 | 0.2° | 0.0° |